N2-({2-[(dimethylamino)methyl]phenyl}methyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase编号: 776191
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1c(c(cnc1NCc1c(CN(C)C)cccc1)C)N(C)C
• Canonical SMILES: CN(Cc1ccccc1CNc1ncc(c(n1)N(C)C)C)C
• InChI: InChI=1S/C17H25N5/c1-13-10-18-17(20-16(13)22(4)5)19-11-14-8-6-7-9-15(14)12-21(2)3/h6-10H,11-12H2,1-5H3,(H,18,19,20)
• InChIKey: AXNIACJFSFAJQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N2-({2-[(dimethylamino)methyl]phenyl}methyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC传统名: N2-({2-[(dimethylamino)methyl]phenyl}methyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine
• 别名: N~2~-{2-[(dimethylamino)methyl]benzyl}-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 15.404529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1995772
• LogD (pH = 7.4): 1.4898515
• Log P: 3.0830922
• 摩尔折射率: 95.8007 cm^3
• 极化性: 34.75124 Å^3
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.05
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 6